Modeling of Ni-Cr-Mo based alloys: Part I-phase stability

P. E.A. Turchi, L. Kaufman, Zi Kui Liu

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The CALPHAD approach is applied to the study of the stability of several candidate Ni-Cr-Mo based alloys for use in waste disposal canisters for the Yucca Mountain Project (YMP). The stability of occurring phases in the as-fabricated materials is investigated since temporal evolution of precipitates at service temperatures can significantly alter their corrosion resistance and mechanical properties. To account for the stability of the Ni2Cr phase and the hypothetical Ni2Mo and Ni2W phases, available thermodynamic data and ab initio electronic structure-based results were employed. A comparative study of property diagrams for the nominal composition of several YMP candidate alloys is presented. These results form the basis for experimental and theoretical studies of kinetics of phase transformation and aging to be presented in Part II.

Original languageEnglish (US)
Pages (from-to)70-87
Number of pages18
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number1
StatePublished - Mar 2006

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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